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CHEBI:219330 - Amythiamicin B

ChEBI IDCHEBI:219330
ChEBI NameAmythiamicin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H53N15O9S6
Net Charge0
Average Mass1200.472
Monoisotopic Mass1199.24749
SMILESCNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NC(CO)C(=O)N4CCCC4C(N)=O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(C)C)NC(=O)CNC(=O)c2csc(n2)C(C(C)C)NC(=O)c2nc1sc2C
InChIInChI=1S/C50H53N15O9S6/c1-20(2)35-48-61-31(19-79-48)46-57-27(15-76-46)38-23(9-10-24(54-38)45-59-30(18-77-45)42(72)56-26(14-66)50(74)65-11-7-8-32(65)39(51)69)44-58-29(17-75-44)41(71)55-25(12-33(67)52-6)47-64-37(22(5)80-47)43(73)63-36(21(3)4)49-60-28(16-78-49)40(70)53-13-34(68)62-35/h9-10,15-21,25-26,32,35-36,66H,7-8,11-14H2,1-6H3,(H2,51,69)(H,52,67)(H,53,70)(H,55,71)(H,56,72)(H,62,68)(H,63,73)
InChIKeyZVLJONLPGJUTCW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsisspecies MI481-42F4 (ncbitaxon:613028) - PubMed (8040071)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Amythiamicin B (CHEBI:219330) is a dipeptide (CHEBI:46761)
IUPAC Name 
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-2-[21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25,35-di(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
Manual XrefsDatabases
172058ChemSpider